diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -71285,3 +71285,1514 @@ rxn:5:229023:193972:225577,Cc1cc(C)c(-c2cc(C)c(-c3ccc(N4CCCC4)cc3C#N)cc2S(=O)(=O
 rxn:5:229065:193972:225679,Cc1cc(-c2ccnc(C#N)c2)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc(N2CCCCC2)cc1F,WNZNLEKWEJBSAE-UHFFFAOYSA-N
 rxn:5:229065:193972:225834,Cc1cc(-c2ccnc(C#N)c2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cc(N2CCCCC2)ncc1F,KCEZSMCIVNVLMY-UHFFFAOYSA-N
 rxn:5:229241:193972:225454,Cc1cc(-c2cnn(C)c2C)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc(C2=CCN(C)CC2)cc1,APQFOGOOOUAONW-UHFFFAOYSA-N
+rxn:4:173454:224420,Cc1cc2c(cc1-c1cccc(CC(=O)CC(=O)OC(C)(C)C)c1)C(C)(C)CCC2(C)C,OEBMKMLHPNHGNI-UHFFFAOYSA-N
+rxn:4:173456:223653,COc1cc2cc(-c3ccc(CC(=O)CC(=O)OC(C)(C)C)cc3)n(C(=O)OC(C)(C)C)c2cc1Cl,BVOBZIQSYXPIPY-UHFFFAOYSA-N
+rxn:4:173502:224291,COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c(-c2ccc(OCCN3CCOCC3)c(F)c2)c1,TTYHJZNFVBPYRG-UHFFFAOYSA-N
+rxn:4:173596:224877,COc1ccc(OC)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc(COC2CCCCC2)cc1,HGWXAZHYVJAXDQ-UHFFFAOYSA-N
+rxn:4:173612:224420,CCOC(=O)COc1ccc2c(c1)OC(=Cc1cccc(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)c1)C2=O,YWWSZFTWMRYXGR-UHFFFAOYSA-N
+rxn:4:173613:222907,CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1ccncc1NC(=O)OC(C)(C)C)C2=O,XWEQPONDCHXMLV-UHFFFAOYSA-N
+rxn:4:173636:225572,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3cc(C4CC4)ccc3C(=O)OC)ccc1OC)C2=O,LVBLBFIEQCUWGM-UHFFFAOYSA-N
+rxn:4:173636:225757,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3cc(C(=O)OC)nc(C(C)C)c3)ccc1OC)C2=O,JOHUWTKHEYPSMT-UHFFFAOYSA-N
+rxn:4:173684:223729,CC(C)(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(-c3cc(C(C)(C)C)ccc3OCc3ccccc3)cc1)C2=O,CFJASGFOHSTEQV-UHFFFAOYSA-N
+rxn:4:173700:222440,COc1cc(-c2ccc(S(=O)(=O)NCc3ccco3)cc2C(F)(F)F)cc2cc(C(=O)CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12,UNKZKBNYQYTFRR-UHFFFAOYSA-N
+rxn:4:173810:223179,CONC(=O)c1cc(-c2ccc(C(F)(F)F)c(OC(C(F)(F)F)C(F)(F)F)c2)ccc1F,VZJZIVKMBZQGDL-UHFFFAOYSA-N
+rxn:4:173811:225825,CN1CCN(c2ccc(-c3ccc(OC(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c3)cn2)CC1,NTWNCBGGYDVEIR-UHFFFAOYSA-N
+rxn:4:173811:226513,COC(=O)c1cc(C#N)cc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c2)c1,FMKBHVRXKBEZMA-UHFFFAOYSA-N
+rxn:4:174009:222685,COC(=O)C(C(C)=O)C(=O)c1ccc(-c2cc(NC(=O)OC(C)(C)C)c(F)cc2C)cc1,HQPACVDEHYXJEO-UHFFFAOYSA-N
+rxn:4:174009:223557,COC(=O)C(C(C)=O)C(=O)c1ccc(-c2c(F)ccc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)cc1,GYQUYYIFRUNOFU-UHFFFAOYSA-N
+rxn:4:174015:222432,O=C(COc1ccc(-c2ccc(S(=O)(=O)NC3CCCCC3)c3ccccc23)cc1C(F)(F)F)C1CC1,UZXXDZUIJJGURB-UHFFFAOYSA-N
+rxn:4:174187:224190,COc1ccc(-c2ccc(C(=O)CCSc3c(F)c(F)c(F)c(F)c3F)cc2)cc1O[Si](C)(C)C(C)(C)C,LJFYUYKQNODMQV-UHFFFAOYSA-N
+rxn:4:174256:222714,CC(C)(C)OC(=O)CS(=O)(=O)c1cccc(-c2cc(NC(=O)OC(C)(C)C)cc(F)c2F)c1,RBDQLKPBNDJETD-UHFFFAOYSA-N
+rxn:4:174311:224251,CCCCOc1cc(-c2ccc(C(=O)N3CCCC(C)C3)cc2F)cc(C2OCCO2)c1,JGEZYDAKGXDKDG-UHFFFAOYSA-N
+rxn:4:174406:224425,CCCC1CCC(c2ccccc2-c2ccc(C3(C(=O)OC)CC(OC)(OC)C3)cc2)CC1,KDYQSOJUDLFRJU-UHFFFAOYSA-N
+rxn:4:174406:225003,COC(=O)C1(c2ccc(-c3ccc(N4CCCCC4)cc3OC)cc2)CC(OC)(OC)C1,HQGZIWHWUOLNLP-UHFFFAOYSA-N
+rxn:4:174407:223564,COC(=O)C1(c2cccc(-c3cc(C)c(COc4cc(OC)cc(OC)c4)c(C)c3)c2)CC(OC)(OC)C1,WGZBIXVQTSEAIX-UHFFFAOYSA-N
+rxn:4:174508:222986,Cc1cc(-c2ccc(SC3=C(OC(=O)c4ccco4)CC(C)(C)CC3=O)cc2)cc(C2CCCNC2)n1,SAPDKTTWPOOAAY-UHFFFAOYSA-N
+rxn:4:174518:222933,CC(C)[Si](Oc1ccc(F)c(-c2cnc(NC(=O)OC(C)(C)C)nc2)c1)(C(C)C)C(C)C,SIVNGWIWXMWOIY-UHFFFAOYSA-N
+rxn:4:174522:223836,COc1ncnc2c1cc(-c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1)n2C(=O)OC(C)(C)C,BGZXLBQZWZVJHQ-UHFFFAOYSA-N
+rxn:4:174522:223981,CCN1CCN(S(=O)(=O)c2ccc(-c3ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)cc2)CC1,TZUGUQNVUQKRPN-UHFFFAOYSA-N
+rxn:4:174528:225197,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1cc(F)c(OC2CCCC2)c(Cl)c1,XONGIVFBZYMXQM-UHFFFAOYSA-N
+rxn:4:174575:224161,COC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc3c(c1)CN(C(=O)OC(C)(C)C)C3)C2=O,WAZHWTQHMMRYDT-UHFFFAOYSA-N
+rxn:4:174624:225564,COC(=O)C(C)(C)c1cccc(-c2ccc(OC)c(C=C3Oc4cc(OC(=O)C(C)C)ccc4C3=O)c2)c1,ZPTPULHPJVEFNN-UHFFFAOYSA-N
+rxn:4:174655:225763,CCCCCOc1cc2c(cc1-c1cc(C(=O)OC)c(OC)cc1C)C(C)(C)CCC2(C)C,TYERPIZSGAKSPV-UHFFFAOYSA-N
+rxn:4:174981:223559,COC(=O)C(C)Oc1ccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1,VPOAINPHZBTJPQ-UHFFFAOYSA-N
+rxn:4:175213:223559,C#Cc1cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)ccc1OCC(C)C,OIIXERBEBOIZIV-UHFFFAOYSA-N
+rxn:4:175433:223958,CCN1CCN(C(=O)c2ccc(-c3cc(C(=O)OC)cc(C(=O)C(C)C)c3)cc2F)CC1,PZONJKODNYHGMK-UHFFFAOYSA-N
+rxn:4:175702:223569,COC(=O)C(C)(C)c1ccc(OC)cc1-c1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1F,XIXNJILAFNKOOV-UHFFFAOYSA-N
+rxn:4:175822:224410,C#Cc1cc(F)c(OCC2CCOCC2)c(-c2ccc(OCC(F)(F)F)c(C(F)(F)F)c2)c1,MIFVABRRPLYKJK-UHFFFAOYSA-N
+rxn:4:175939:224063,COc1cc(COC2CCCCO2)ccc1-c1cc(C2CC2)cc(N2CCCC(C)C2)c1,LTZLEBUWOPCXSZ-UHFFFAOYSA-N
+rxn:4:176009:222584,O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1ccc(-c2ccc(OCCCN3CCNCC3)c(F)c2)cc1,ZDZRKCLPAHHYAP-UHFFFAOYSA-N
+rxn:4:176044:223527,CC(C)OC(=O)c1cc(C2(C)OCCO2)ccc1-c1ccc(F)cc1CN1CCN(C(=O)OC(C)(C)C)CC1,LWDJXYXHEYUDGE-UHFFFAOYSA-N
+rxn:4:176089:223712,COc1ccc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2,FAMYSOYRDYBQJF-UHFFFAOYSA-N
+rxn:4:176126:222827,O=C(Oc1ccc(-c2cc(F)c(S(=O)(=O)NC3CC3)cc2F)cc1)C1=C(c2ccccc2)S(=O)(=O)CCO1,FSBJTVAMIMFMLJ-UHFFFAOYSA-N
+rxn:4:176190:223559,COC(=O)COc1ccc2cc(-c3ccc4c(c3)C(C)=CC(C)(C)N4C(=O)OC(C)(C)C)ccc2c1,GBUNKDACWPVVRC-UHFFFAOYSA-N
+rxn:4:176236:222636,CC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc([C@@H](C)NC(=O)OC(C)(C)C)cc1)C2=O,WKCONBIXDWXPCB-HXUWFJFHSA-N
+rxn:4:176262:222679,COc1ccc(NC(=O)OC(C)(C)C)cc1-c1cccc(C=C2Oc3cc(OC(=O)C(C)C)ccc3C2=O)c1,FGLKUSFWNKBKLF-UHFFFAOYSA-N
+rxn:4:176276:223839,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1ccc(C=C2Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1,VQEQZWSGMYIVCU-UHFFFAOYSA-N
+rxn:4:176295:224608,COC(=O)c1cc(OCC2CC2)cc(-c2ccccc2C=C2Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)c1,CQYYEOZOXRBQIX-UHFFFAOYSA-N
+rxn:4:176315:223646,CCOC(=O)Cc1ccc2c(c1)CCc1cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)C4)cc3)ccc1-2,VECOEBURENDBOU-UHFFFAOYSA-N
+rxn:4:176322:223780,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2cccc3c2ccn3S(=O)(=O)c2ccccc2)C(C)(C)CC1(CC)CC,LOYQYSAKUWEVNH-UHFFFAOYSA-N
+rxn:4:176607:223588,Cc1cc(-c2cccc(CCC(F)(F)F)c2)cnc1N1CCN(C(=O)OC(C)(C)C)CC1,YCYWVCDUEPNTTC-UHFFFAOYSA-N
+rxn:4:176693:223792,COC(=O)C1CCN(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3C(C)=O)cc2)CC1,VUHYNHIIMCAMCH-UHFFFAOYSA-N
+rxn:4:177119:223559,CO/C=C/c1cc(OC)ccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C,FUPSFBYYTMAFKU-BUHFOSPRSA-N
+rxn:4:177386:222466,COC(=O)C1(c2ccc(-c3cc(C4CCCCC4)nc(C4CCNCC4)c3)cc2F)CC1,QPRSIXACCXLLCQ-UHFFFAOYSA-N
+rxn:4:177406:223559,CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(-c3ccccc3CC(=O)C(C)C)cc21,WDZOKKGFVCBBNO-UHFFFAOYSA-N
+rxn:4:177434:223598,COCc1cc(C)cc(-c2ccc(OCCN3CCC4(CC3)OCCO4)c(F)c2)c1OC,BQOPGROBNAYYIB-UHFFFAOYSA-N
+rxn:4:177466:223638,CSc1cc(-c2cccc(C3CCCN(C(=O)OC(C)(C)C)C3)c2)c(OC(C)C)c(F)c1F,UGQUZCDIIJAUJM-UHFFFAOYSA-N
+rxn:4:178328:224376,CN1CCN(S(=O)(=O)c2cccc(-c3ccc(S(=O)(=O)CC4CCCCC4)cc3)c2)CC1,IOPOZTZUTILRLS-UHFFFAOYSA-N
+rxn:4:178371:224719,COc1c(-c2cn(C(=O)OC(C)(C)C)nc2C(C)C)cc(C(C)(C)C)cc1C(C)(C)C,HONRMLYLAKNQBH-UHFFFAOYSA-N
+rxn:4:178381:223882,Cc1cccc2c1cc(-c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)n2C(=O)OC(C)(C)C,WTCVYPSLHSIGDL-UHFFFAOYSA-N
+rxn:4:178382:223881,Cc1ccc2cc(-c3cc(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c3)n(C(=O)OC(C)(C)C)c2c1,LQEGXOZOGHMKGH-UHFFFAOYSA-N
+rxn:4:178384:223246,COc1ccc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c2cn[nH]c12,ILLNJFGLLMJTQT-UHFFFAOYSA-N
+rxn:4:178384:223910,COc1ccc(COc2cccc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)c2Cl)cc1,YMSWUNIBDLODKM-UHFFFAOYSA-N
+rxn:4:178384:226257,CCCCOc1ccc(F)cc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,ZBOJFFSNCQYBIL-UHFFFAOYSA-N
+rxn:4:178384:226562,CCOc1c(F)cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1OC,ZSBLUDDYTVMRTD-UHFFFAOYSA-N
+rxn:4:178384:227124,CC(C)(C)c1ccc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1,BLSFSRLZEGRUDK-UHFFFAOYSA-N
+rxn:4:178384:227972,c1ncc(C2CCC2)cc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,UQMXPZZCWKJYPB-UHFFFAOYSA-N
+rxn:4:178384:228234,Fc1nccc(C2CC2)c1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,WVAOYGYEJSIWNR-UHFFFAOYSA-N
+rxn:4:178384:228563,CC(C)Cc1csc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1,DZDWOIUQEXNYAO-UHFFFAOYSA-N
+rxn:4:178384:228734,COc1nccc(C)c1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,ILXZNMLHAUJEFQ-UHFFFAOYSA-N
+rxn:4:178597:227815,CCC(C)c1ccccc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,PERUAYUMZHUQNB-UHFFFAOYSA-N
+rxn:4:178597:228217,CC(C)c1ncc(Cl)cc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,JVBBISLZSNJABF-UHFFFAOYSA-N
+rxn:4:178597:228900,COc1cnc(Cl)cc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,RIHWOHDEXFKGLO-UHFFFAOYSA-N
+rxn:4:178598:223933,COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(-c2cc3cc(F)ccc3n2C(=O)OC(C)(C)C)c1,OSLLNINFGTUYLR-UHFFFAOYSA-N
+rxn:4:179029:223505,CCOc1cc(Cl)c(F)cc1-c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,MHYNQVJAKWAINN-UHFFFAOYSA-N
+rxn:4:179320:223575,CC(=O)c1cc(-c2ccccc2CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)cc1Cl,LYXFARGCMIGWPX-UHFFFAOYSA-N
+rxn:4:179595:223505,CC(C)Oc1c(F)ccc(Cl)c1-c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,BXFZARQYPYHAOH-UHFFFAOYSA-N
+rxn:4:179862:223788,CC(C)(C)OC(=O)N1CC(Oc2ccc(-c3ccc(S(C)(=O)=O)c(S(C)(=O)=O)c3)cc2)C1,MMFPMYJTXJBAEJ-UHFFFAOYSA-N
+rxn:4:180025:223776,COc1ccc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CCO3)c(C2OCCO2)c1F,QJBGZDQGXAEYRJ-UHFFFAOYSA-N
+rxn:4:180432:223846,Cc1cc(-c2ccccc2C(=O)C2(C)C=CCCC2)cc(C2CC3CCC2(C)C3(C)C)c1,WMPWOYLCFIQCQC-UHFFFAOYSA-N
+rxn:4:180492:223982,CCS(=O)(=O)N1CCN(c2ccc(-c3cc(C4CCCOC4)ccc3C3CC3)cc2)CC1,KWLGFAUAGZNNTH-UHFFFAOYSA-N
+rxn:4:180528:224634,COc1ccc(-c2ccc(OC3CCC4(CC3)OCCO4)cc2)cc1CN1CCOCC1,AIOZLRGQIHPVBV-UHFFFAOYSA-N
+rxn:4:180815:225035,COc1ccc(-c2cc(F)ccc2OC2CCCCC2)cc1C12CC3CC(CC(C3)C1)C2,DIJWOAFMJMXIQZ-UHFFFAOYSA-N
+rxn:4:181834:223698,O=C1CC(=O)CC(c2ccc(-c3ccc(OC(F)(F)F)c(S(=O)(=O)N4CCCC4)c3)o2)C1,NDSFHAONAWWYBN-UHFFFAOYSA-N
+rxn:4:182225:223597,COc1c(F)cc(-c2ccc(OCCN3CCC4(CC3)OCCO4)c(Cl)c2)c2c1CCC2=O,VMBYJDLUQHIRKA-UHFFFAOYSA-N
+rxn:4:182367:225330,COC(=O)c1cc(-c2ccc3c(c2)C(=O)C2(CCC(C(F)F)CC2)C3)cc(C(=O)OC)n1,JSAXIPCAMAOVHK-UHFFFAOYSA-N
+rxn:4:182372:223867,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cccc(OCCCN4CCC(C)CC4)c3)cc1C2=O,PGOWQCOTWJUJTL-RBVBKHBDSA-N
+rxn:4:182374:222746,CC(=O)c1cc2c(cc1-c1ccc(CNC(=O)OC(C)(C)C)cc1)C(C)(C)CCC2(C)C,FAFNDUOAYCAZQM-UHFFFAOYSA-N
+rxn:4:182376:224101,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4cccc(OCCN5CCC(C)CC5)c4)cc3C2=O)C[C@@H]1C,DSMFWLHNTBGCRO-ILXGQIOTSA-N
+rxn:4:182376:224153,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4cc(N5CCCC5)cc(N5CCCC5)c4)cc3C2=O)C[C@@H]1C,PNLMFZUKDMSBID-MOEKIGNKSA-N
+rxn:4:183236:223508,O=C1CC2(CS(=O)(=O)C2)Oc2cc(-c3ccc(N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)nc3)ccc21,UEHXEPPODPXVMO-UHFFFAOYSA-N
+rxn:4:183272:227698,COc1ncc(Cl)c(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c1OC,ZMYZKDJCLASWFD-UHFFFAOYSA-N
+rxn:4:183272:228218,Fc1cnc(C2CC2)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCO2,RQROYSHEQPUIML-UHFFFAOYSA-N
+rxn:4:183272:228401,COc1c(F)ccc(F)c1-c1ccc2c(c1)OCCOCCOCCOCCOCCO2,NGFQWPMEWDYGIO-UHFFFAOYSA-N
+rxn:4:183273:227730,Cc1nn(-c2nccs2)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2,IUBWHRWMEFWFTN-UHFFFAOYSA-N
+rxn:4:183274:227626,c1cc2c(cc1-c1cnc(C3CCOC3)nc1)OCCOCCOCCOCCOCCOCCOCCO2,QTDYURHPGQWWQD-UHFFFAOYSA-N
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+rxn:4:213163:223109,CC(NC1CC1)c1ccc(-c2cnc(OCC3CCN(C(=O)C4CCCC4)CC3)nc2)cc1,FLLWTLTUWUXADV-UHFFFAOYSA-N
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+rxn:4:213226:222945,CC(C)NS(=O)(=O)c1ccc(-c2cccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)c2)cc1F,CTDZOVHYGQDLRO-QHCPKHFHSA-N
+rxn:4:213228:225110,CC1CN(S(=O)(=O)c2cncc(-c3ccc(OC(=O)OC(C)(C)C)cc3)c2)CCN1C(=O)OC(C)(C)C,KZXWWHBLTGICHA-UHFFFAOYSA-N
+rxn:4:213248:223960,CCN1CCN(C(=O)c2cc(-c3ccc(OC)cc3C(=O)N3CCC(c4nnc(C(C)C)o4)CC3)ccc2F)CC1,MGMDLBWHTCXOQS-UHFFFAOYSA-N
+rxn:4:213249:224377,CN1CCN(S(=O)(=O)c2ccc(-c3cccnc3OC3CCN(C(=O)c4cccc(N(C)C)c4)CC3)cc2)CC1,OTHGGPMPJXGFFI-UHFFFAOYSA-N
+rxn:4:213258:226725,Cc1nn(CC2CCCN(C(=O)OC(C)(C)C)C2)c(C)c1-c1cccc(OCC(F)(F)F)c1,VNKWJUFASYYFIK-UHFFFAOYSA-N
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+rxn:4:213264:222519,CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(CC(=O)N2CCC(n3nc(C4CC4)ccc3=O)CC2)cc1,YRYJRWJQECJETG-UHFFFAOYSA-N
+rxn:4:213264:222584,O=C(Cc1ccc(-c2ccc(OCCCN3CCNCC3)c(F)c2)cc1)N1CCC(n2nc(C3CC3)ccc2=O)CC1,VMEKGABBYNQMIM-UHFFFAOYSA-N
+rxn:4:213267:228564,CCC(C)c1ccc(-c2ccc(N3CCN(C(C)C)CC3)nc2C(=O)OC(C)(C)C)s1,JTTNPZJGWAIJEH-UHFFFAOYSA-N
+rxn:4:213269:223651,COc1ccc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)C3)nc2C)c(C(=O)N2CCC(n3nc(C4CC4)ccc3=O)CC2)c1,DUZTVFBGJWTFFU-UHFFFAOYSA-N
+rxn:4:213279:223567,Cc1ccc(S(=O)(=O)N2N=C(c3ccc(-c4cc5cc(OC(C)C)ccc5n4C(=O)OC(C)(C)C)cc3)CC2c2cccc([N+](=O)[O-])c2)cc1,FOALTEGXVFPDCW-UHFFFAOYSA-N
+rxn:4:213279:225176,Cc1ccc(S(=O)(=O)N2N=C(c3ccc(-c4ccc(CN5CCOCC5)c(Cl)c4)cc3)CC2c2cccc([N+](=O)[O-])c2)cc1,TZKBGEWNDDUNFT-UHFFFAOYSA-N
+rxn:4:213281:225504,CCCCn1cnc2cc(-c3cccnc3OC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)ccc21,SIZCXDFJRHUGGV-UHFFFAOYSA-N
+rxn:4:213281:226628,Cc1cnn(-c2ccc(-c3cccnc3OC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)cn2)c1,KLBPIMTVOYNDGX-UHFFFAOYSA-N
+rxn:4:213395:225338,O=C(Cn1ccc2ccc(-c3ccc(F)c(COCC(F)(F)F)c3)cc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,XUYCWXFCJYDBMG-UHFFFAOYSA-N
+rxn:4:213415:222547,N#Cc1ccc(NC(=O)c2cccc(-c3ccc(-n4c(SCC(=O)N5CCCCCC5)nc5c(c4=O)SCC5)cc3)c2)cc1,ZEQDDSJAXAZIOE-UHFFFAOYSA-N
+rxn:4:213441:226129,O=C(Cn1ccc2cc(-c3cccc(CN4CCCC4)c3)ccc21)N1CCN(C(=O)C2COc3ccccc3O2)CC1,XXRORBAAFBYTJE-UHFFFAOYSA-N
+rxn:4:213480:222510,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4cc(F)cc(C(=O)Nc5ccc(C)cc5Cl)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,OCHLOJNGBNMSKM-NGEXIDCFSA-N
+rxn:4:213480:223050,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4cc(F)cc(C(=O)NC(C)C)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,QYRUBGYFYRMKGK-IVMILYEGSA-N
+rxn:4:213480:223065,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4ccc(N5CCNCC5)cc4F)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,PNHLSRBVCLQBGR-CPPXEKLYSA-N
+rxn:4:213506:222466,CCOC(C)n1cc([N+](=O)[O-])c(-c2cc(C3CCCCC3)nc(C3CCNCC3)c2)n1,DSEYRXGGCUSXBY-UHFFFAOYSA-N
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+rxn:4:213672:224325,CCOC(=O)N1CCN(c2ncc(Cl)cc2-c2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)CC1,FQRFCDHSNYGAIZ-UHFFFAOYSA-N
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+rxn:4:213712:222632,CC(C)CN1CCC(Cn2cc(-c3cccc(C(=O)NCCN4CCCC4)c3)cn2)C1,GWEUUNKJOUCUFL-UHFFFAOYSA-N
+rxn:4:213765:225898,CC(C)(C)OC(=O)N1CCC(c2cncc(-c3cnn(CCN4CCOCC4)c3)n2)C1,GQOUCVVZORNZOS-UHFFFAOYSA-N
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+rxn:4:213872:224949,COc1ccc(-c2cnn(CC3CN(CC4CCCCC4)C3)c2)cc1CN1CCCC1,DXUPOOBYOJNKAR-UHFFFAOYSA-N
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